44246390
  -OEChem-04242407502D

 51 54  0     1  0  0  0  0  0999 V2000
    2.9180    1.5346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    4.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -4.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161    3.0554    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6501    1.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    3.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482    3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122    3.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    4.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    4.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9270    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    4.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    4.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515    2.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485    2.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    3.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480    3.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002    4.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -2.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -4.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -5.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -5.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA0QIEAAAAAAACxAAAAHgQQAAAADAThmAYzBoPABACMAiFSUACCCAAgIAkIiIEOiMiNJiqE8RuGOCKswROKqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5<I>H</I>-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N4O3S/c1-2-6-22-11-14-17(20-12-22)23(19(27)21-18(14)24)7-5-13-3-4-15-16(10-13)26-9-8-25-15/h3-4,10,20H,2,5-9,11-12H2,1H3,(H,21,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YBGVAWXBMYOXEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
388.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC4=C(C=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC4=C(C=C3)OCCO4

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  16  8
19  21  8
19  22  8
21  23  8
22  25  8
23  24  8
24  25  8
6  10  8
6  18  8
8  16  8
8  18  8

$$$$